Overview
ABSTRACT
Atomic scale simulation enables us to predict, quantify and examine in great detail the chemistry of interactions between atoms, and deduce their arrangement across interfaces. This article describes an atomic scale modelling approach that combines quantum calculations and a kinetic Monte Carlo technique, respectively, to predict the chemistry of elementary mechanisms that govern ALD deposition and allow simulations at the scale of the process. This methodology is illustrated with practical examples: the deposition of high-k oxides for microelectronics and the generation of barrier layers for energy-rich materials.
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Read the articleAUTHORS
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Alain Estève: CNRS, LAAS, 7 avenue du Colonel Roche, F-31400 Toulouse, France - University of Toulouse, LAAS, F-31400 Toulouse, France
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Mehdi Djafari Rouhani: CNRS, LAAS, 7 avenue du Colonel Roche, F-31400 Toulouse, France - University of Toulouse, LAAS, F-31400 Toulouse, France
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Carole Rossi: CNRS, LAAS, 7 avenue du Colonel Roche, F-31400 Toulouse, France - University of Toulouse, LAAS, F-31400 Toulouse, France
INTRODUCTION
Field: Modelling of technological processes, nanotechnologies
Degree of technology diffusion: growing
Technologies involved : ALD, CVD, MOCVD, chemical deposition ...
Applications: microelectronics, energy, biochemistry, protective coatings
Main French players :
Competitive clusters :
Competence centers :
Manufacturers :
Other international players: C.B. Musgrave (Univ. of Colorado, USA)
S. Elliott (Tyndall, Ireland)
Contact: [email protected]
Since the early 2000s, atomic-scale simulation has taken on a new dimension in ALD applications, first for microelectronics, then for the development of many other applications, such as energy, barrier layers, electrochemistry, biology, etc. The aim of this article is to set out the challenges of ALD simulation and to describe the main methodological avenues for meeting them. To illustrate this, we draw on results obtained from studies on the deposition of high-permittivity oxides, as well as on the deposition of barrier layers for energetic materials. We show how quantum calculations can be used to understand key points in the chemistry of molecule/surface interactions. We present reaction mechanisms of generic interest for the understanding/realization of thin films: cooperativity phenomena, densification, surface reduction. From a methodological point of view, we show how this knowledge can be used to establish a more phenomenological model, still at the atomic scale, but enabling simulation at the process scale (time, temperature and gas pressures).
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KEYWORDS
ALD | atomic scale modelling | DFT | kinetic Monte Carlo
ALD atomic-scale simulation of ultrathin oxides
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